Back to Search
N2-Acetyl-D-Asparagine
CAS: 26117-27-1 | C6H10N2O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
26117-27-1
Molecular Formula:
C6H10N2O4
Molecular Mass:
174.16 g/mol
Names and Synonyms:
N2-Acetyl-D-Asparagine
D-Asparagine, N2-acetyl-
Asparagine, N2-acetyl-, D-
N2-Acetyl-D-asparagine
N-Acetyl-R-asparagine
N-Acetyl-D-asparagine
(2R)-2-Acetamido-4-amino-4-oxobutanoic acid
(2R)-3-Carbamoyl-2-acetamidopropanoic acid
Identifiers:
SMILES:
CC(O)=N[C@H](CC(=N)O)C(=O)O
InChI:
InChI=1S/C6H10N2O4/c1-3(9)8-4(6(11)12)2-5(7)10/h4H,2H2,1H3,(H2,7,10)(H,8,9)(H,11,12)/t4-/m1/s1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 174.16 g/mol | CAS Common Chemistry |
| 174.156 g/mol | RDKit | |
| 174.0640568 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(NC(=O)C)CC(=O)N | CAS Common Chemistry |
| InChI | InChI=1S/C6H10N2O4/c1-3(9)8-4(6(11)12)2-5(7)10/h4H,2H2,1H3,(H2,7,10)(H,8,9)(H,11,12)/t4-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=HXFOXFJUNFFYMO-SCSAIBSYSA-N | CAS Common Chemistry |
| Name | N2-Acetyl-D-asparagine | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 113.97000000000001 Ų | RDKit |
| LogP | 0.3413699999999999 | RDKit |
| Molar Refractivity | 42.134100000000004 | RDKit |
